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PUBCHEM-ZINC05860497

 MMsINC code: MMs03421821
Type: Neutral
Formula: C15H26O
SMILES:   O(C(\C=C/C=1C(CCCC=1C)(C)C)C)CC
InChI:   InChI=1/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h9-10,13H,6-8,11H2,1-5H3/b10-9-/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.33969  SlogP: 4.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211656  Sterimol/B1: 3.43285  Sterimol/B2: 4.04738  Sterimol/B3: 4.08512
  Sterimol/B4: 4.83578  Sterimol/L: 12.5387 
 
 Surface and Volume Properties
  Accessible surface: 456.228  Positive charged surface: 337.19  Negative charged surface: 119.038  Volume: 259
  Hydrophobic surface: 373.14  Hydrophilic surface: 83.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.